N-butan-2-yl-1-[4-(difluoromethyl)phenyl]ethane-1,2-diamine

C13H20F2N2 — CID 115524378

IUPACN-butan-2-yl-1-[4-(difluoromethyl)phenyl]ethane-1,2-diamine
SMILESCCC(C)NC(CN)c1ccc(C(F)F)cc1
InChIInChI=1S/C13H20F2N2/c1-3-9(2)17-12(8-16)10-4-6-11(7-5-10)13(14)15/h4-7,9,12-13,17H,3,8,16H2,1-2H3
InChIKeyMYBITKIJMPQTEN-UHFFFAOYSA-N
MW242.31 g/mol
LogP3.01
Rot. Bonds6

About N-butan-2-yl-1-[4-(difluoromethyl)phenyl]ethane-1,2-diamine

N-butan-2-yl-1-[4-(difluoromethyl)phenyl]ethane-1,2-diamine (PubChem CID 115524378) has the molecular formula C13H20F2N2 and a molecular weight of 242.31 g/mol. Its IUPAC name is N-butan-2-yl-1-[4-(difluoromethyl)phenyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN-butan-2-yl-1-[4-(difluoromethyl)phenyl]ethane-1,2-diamine
PubChem CID115524378
Molecular FormulaC13H20F2N2
Molecular Weight242.31 g/mol
Exact Mass242.16
IUPAC NameN-butan-2-yl-1-[4-(difluoromethyl)phenyl]ethane-1,2-diamine
SMILESCCC(C)NC(CN)c1ccc(C(F)F)cc1
InChIInChI=1S/C13H20F2N2/c1-3-9(2)17-12(8-16)10-4-6-11(7-5-10)13(14)15/h4-7,9,12-13,17H,3,8,16H2,1-2H3
InChIKeyMYBITKIJMPQTEN-UHFFFAOYSA-N
XLogP3.01
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze N-butan-2-yl-1-[4-(difluoromethyl)phenyl]ethane-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-1-[4-(difluoromethyl)phenyl]ethane-1,2-diamine?
The IUPAC name of N-butan-2-yl-1-[4-(difluoromethyl)phenyl]ethane-1,2-diamine (CID 115524378) is N-butan-2-yl-1-[4-(difluoromethyl)phenyl]ethane-1,2-diamine.
What is the SMILES notation for N-butan-2-yl-1-[4-(difluoromethyl)phenyl]ethane-1,2-diamine?
The canonical SMILES for N-butan-2-yl-1-[4-(difluoromethyl)phenyl]ethane-1,2-diamine is CCC(C)NC(CN)c1ccc(C(F)F)cc1.
What is the InChIKey of N-butan-2-yl-1-[4-(difluoromethyl)phenyl]ethane-1,2-diamine?
The InChIKey is MYBITKIJMPQTEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F2N2/c1-3-9(2)17-12(8-16)10-4-6-11(7-5-10)13(14)15/h4-7,9,12-13,17H,3,8,16H2,1-2H3.
What are the key properties of N-butan-2-yl-1-[4-(difluoromethyl)phenyl]ethane-1,2-diamine?
N-butan-2-yl-1-[4-(difluoromethyl)phenyl]ethane-1,2-diamine has a molecular weight of 242.31 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-1-[4-(difluoromethyl)phenyl]ethane-1,2-diamine is sourced from PubChem (CID 115524378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).